3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
-7.3652 2.2904 -0.5623 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8161 3.7525 -0.1545 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.7358 2.6610 1.4857 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0700 -1.1010 1.1934 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6009 1.0280 0.3494 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5923 3.3221 -1.0469 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0224 -1.1571 -0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6184 -3.8416 -0.5675 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9247 -3.2933 -0.6666 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6671 1.9999 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9335 1.5563 0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3017 2.7352 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5128 2.2887 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2879 -0.2860 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9106 -0.7524 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5512 -1.3455 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9624 -0.6023 1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2953 -1.6384 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2435 -1.7885 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6547 -1.0451 1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0612 -2.0975 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2871 -1.5827 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2907 -0.5487 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3539 -3.4160 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5797 -2.9012 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8779 -0.2702 1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6720 0.1715 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2279 1.4483 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8465 0.7282 1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6407 1.1700 -1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2637 2.5155 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4087 2.7081 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7391 1.5248 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6102 0.7522 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8310 2.2398 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4344 2.0466 -2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6280 3.5311 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7262 1.5782 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4626 2.7563 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9962 3.7813 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2820 -1.4655 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2322 -0.1416 2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9823 -2.2432 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9299 -0.9221 2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4077 -4.1843 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5913 -0.8225 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2235 -0.0329 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2916 0.9295 2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9314 1.7258 -2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6547 -2.7913 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0865 -4.2723 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 31 1 0 0 0 0
3 31 1 0 0 0 0
4 14 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 40 1 0 0 0 0
7 21 1 0 0 0 0
7 22 2 0 0 0 0
8 24 1 0 0 0 0
8 25 2 0 0 0 0
9 25 1 0 0 0 0
9 50 1 0 0 0 0
9 51 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
17 20 2 0 0 0 0
17 42 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
21 24 2 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 45 1 0 0 0 0
26 29 1 0 0 0 0
26 46 1 0 0 0 0
27 30 2 0 0 0 0
27 47 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone
4.2 InChl
InChI=1S/C22H20F3N5O/c23-22(24,25)17-7-5-15(6-8-17)19-20(26)28-13-18(29-19)14-1-3-16(4-2-14)21(31)30-11-9-27-10-12-30/h1-8,13,27H,9-12H2,(H2,26,28)
4.3 InChlKey
GGOFGCMPKAWHEZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1)C(=O)C2=CC=C(C=C2)C3=CN=C(C(=N3)C4=CC=C(C=C4)C(F)(F)F)N
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
